1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 77432
• 分子式: C10H14N2O3S
• 平均质量: 242.29476
• 单一同位素质量: 242.07251332
• SMILES: n1c(C)c(c(n1C1CS(=O)(=O)CC1)C)C=O
• Canonical SMILES: O=Cc1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H14N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: DSQPOUMYQKHAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde; 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
• 别名: 3,5-Dimethyl-1-(1,1-dioxotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxaldehyde; 1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

登记号

• CAS号: 955043-57-9
• MDL号: MFCD06655305
• PubChem SID: 162042304
• PubChem CID: 4961852

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7759904
• LogD (pH = 7.4): -0.7753844
• Log P: -0.7753767
• 摩尔折射率: 71.8376 cm^3
• 极化性: 23.458813 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 122 - 124°C
• 疏水性(logP): -0.793

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%